1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]urea

C11H11F5N4O2 — CID 168955824

IUPAC1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]urea
SMILESO=C(NCc1cc(OC(F)F)ncn1)N[C@H]1C[C@@H]1C(F)(F)F
InChIInChI=1S/C11H11F5N4O2/c12-9(13)22-8-1-5(18-4-19-8)3-17-10(21)20-7-2-6(7)11(14,15)16/h1,4,6-7,9H,2-3H2,(H2,17,20,21)/t6-,7-/m0/s1
InChIKeyFKHMLTPZHWJTFR-BQBZGAKWSA-N
MW326.23 g/mol
LogP1.83
Rot. Bonds5

About 1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]urea

1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]urea (PubChem CID 168955824) has the molecular formula C11H11F5N4O2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]urea.

Molecular Properties

Compound Name1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]urea
PubChem CID168955824
Molecular FormulaC11H11F5N4O2
Molecular Weight326.23 g/mol
Exact Mass326.08
IUPAC Name1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]urea
SMILESO=C(NCc1cc(OC(F)F)ncn1)N[C@H]1C[C@@H]1C(F)(F)F
InChIInChI=1S/C11H11F5N4O2/c12-9(13)22-8-1-5(18-4-19-8)3-17-10(21)20-7-2-6(7)11(14,15)16/h1,4,6-7,9H,2-3H2,(H2,17,20,21)/t6-,7-/m0/s1
InChIKeyFKHMLTPZHWJTFR-BQBZGAKWSA-N
XLogP1.83
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]urea?
The IUPAC name of 1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]urea (CID 168955824) is 1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]urea.
What is the SMILES notation for 1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]urea?
The canonical SMILES for 1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]urea is O=C(NCc1cc(OC(F)F)ncn1)N[C@H]1C[C@@H]1C(F)(F)F.
What is the InChIKey of 1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]urea?
The InChIKey is FKHMLTPZHWJTFR-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H11F5N4O2/c12-9(13)22-8-1-5(18-4-19-8)3-17-10(21)20-7-2-6(7)11(14,15)16/h1,4,6-7,9H,2-3H2,(H2,17,20,21)/t6-,7-/m0/s1.
What are the key properties of 1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]urea?
1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]urea has a molecular weight of 326.23 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(difluoromethoxy)pyrimidin-4-yl]methyl]-3-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]urea is sourced from PubChem (CID 168955824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).